GENERAL INFO

Title: 000216195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1332.36487167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6976 -4.0629 -6.5345 7.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9993 -157.2023 -154.2082 11.4729 -12.4085 1.7559

JOB |

Energies

Energy Value Units
SCF Done: -1332.36478363 Eh
Zero-point correction 0.360675 Eh
Thermal correction to Energy 0.387450 Eh
Thermal correction to Enthalpy 0.388394 Eh
Thermal correction to Gibbs Free Energy 0.299188 Eh
Sum of electronic and zero-point Energies -1332.004108 Eh
Sum of electronic and thermal Energies -1331.977334 Eh
Sum of electronic and thermal Enthalpies -1331.976390 Eh
Sum of electronic and thermal Free Energies -1332.065596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3393 -0.4198 7.7070 7.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5284 -161.9529 -153.6869 -8.1920 -3.0227 -1.2765

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